GENERAL INFO

Title: 000030429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 27 F 1 N 2 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1173.76937088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7545 -1.7308 -1.2066 2.7440

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5674 -147.2329 -145.7576 -24.8512 10.4587 -4.9106

JOB |

Energies

Energy Value Units
SCF Done: -1173.76932342 Eh
Zero-point correction 0.432782 Eh
Thermal correction to Energy 0.458663 Eh
Thermal correction to Enthalpy 0.459607 Eh
Thermal correction to Gibbs Free Energy 0.370230 Eh
Sum of electronic and zero-point Energies -1173.336541 Eh
Sum of electronic and thermal Energies -1173.310660 Eh
Sum of electronic and thermal Enthalpies -1173.309716 Eh
Sum of electronic and thermal Free Energies -1173.399094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7175 1.6240 1.3936 2.7440

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2182 -146.6309 -146.2540 25.4531 -8.2822 -5.3764

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